2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate

C16H22INO3 — CID 154609279

IUPAC2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
SMILESCOc1cc(I)ccc1C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C16H22INO3/c1-16(2,11-6-8-18-9-7-11)21-15(19)13-5-4-12(17)10-14(13)20-3/h4-5,10-11,18H,6-9H2,1-3H3
InChIKeyIZCFZHTVVRHIBO-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.23
Rot. Bonds4

About 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate

2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate (PubChem CID 154609279) has the molecular formula C16H22INO3 and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
PubChem CID154609279
Molecular FormulaC16H22INO3
Molecular Weight403.26 g/mol
Exact Mass403.06
IUPAC Name2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
SMILESCOc1cc(I)ccc1C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C16H22INO3/c1-16(2,11-6-8-18-9-7-11)21-15(19)13-5-4-12(17)10-14(13)20-3/h4-5,10-11,18H,6-9H2,1-3H3
InChIKeyIZCFZHTVVRHIBO-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
CID 155605343
2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
CID 155075583
2-piperidin-4-ylpropan-2-yl 2,5-dihydroxybenzoate
CID 155075349
2-piperidin-4-ylpropan-2-yl 3-bromo-5-iodobenzoate
CID 154609259
2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate
CID 155075997
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
CID 155605322
2-piperidin-4-ylpropan-2-yl 2-(dimethylamino)benzoate
CID 155075976
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
2-piperidin-4-ylpropan-2-yl 2-(4-hydroxy-3,5-dimethoxyphenyl)acetate
CID 155075532

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate (CID 154609279) is 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate is COc1cc(I)ccc1C(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate?
The InChIKey is IZCFZHTVVRHIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO3/c1-16(2,11-6-8-18-9-7-11)21-15(19)13-5-4-12(17)10-14(13)20-3/h4-5,10-11,18H,6-9H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate?
2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate has a molecular weight of 403.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate is sourced from PubChem (CID 154609279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).